The Chemistry Development Kit ( CDK ) is computer software , a library in the programming language Java , for chemoinformatics and bioinformatics . It is available for Windows , Linux , Unix , and macOS . It is free and open-source software distributed under the GNU Lesser General Public License (LGPL) 2.0.
12-477: The CDK was created by Christoph Steinbeck , Egon Willighagen and Dan Gezelter, then developers of Jmol and JChemPaint , to provide a common code base, on 27–29 September 2000 at the University of Notre Dame . The first source code release was made on 11 May 2011. Since then more than 100 people have contributed to the project, leading to a rich set of functions, as given below. Between 2004 and 2007, CDK News
24-507: A software program for structural elucidation from nuclear magnetic resonance (NMR) correlation experiments. In 2003 he received his habilitation . Steinbeck's research interests have involved the elucidation of chemical structures of metabolites . He was one of the first chemists to develop open source tools for cheminformatics. He initiated JChemPaint , was founder of the Chemistry Development Kit , and
36-468: Is currently used in several applications, including the programming language R , CDK-Taverna (a Taverna workbench plugin), Bioclipse , PaDEL, and Cinfony. Also, CDK extensions exist for Konstanz Information Miner ( KNIME ) and for Excel , called LICSS ( [1] ). In 2008, bits of GPL-licensed code were removed from the library. While those code bits were independent from the main CDK library, and no copylefting
48-854: Is leading the German National Research Data Infrastructure for Chemistry (NFDI4Chem) and in August 2022, he became vice President for digitalisation of the Friedrich Schiller University. Together with a few other chemists he was a founder member of the Blue Obelisk movement in 2005. Steinbeck was past editor-in-chief of the Journal of Cheminformatics , past director of the Metabolomics Society, past chair of
60-932: Is responsible for leading the team working on Chemical Entities of Biological Interest (ChEBI) . He headed the Cheminformatics and Metabolomics group at the European Molecular Biology Laboratory-European Bioinformatics Institute in Cambridge , United Kingdom from 2008 to 2016. He became a professor for analytical chemistry, cheminformatics and chemometrics at the Friedrich-Schiller-Universität Jena in Thuringia, Germany in March 2017. Since 2020, Steinbeck
72-466: The InChI Trust , to encourage continued development. The library uses JNI-InChI to generate International Chemical Identifiers (InChIs). In April 2013, John Mayfield (né May) joined the ranks of release managers of the CDK, to handle the development branch. The CDK is a library, instead of a user program. However, it has been integrated into various environments to make its functions available. CDK
84-748: The Computers-Information-Chemistry division of the German Chemical Society , past trustee of the Chemical Structure Association Trust, and a lifetime member of the World Association of Theoretically Oriented Chemists . German Chemical Society The German Chemical Society ( German : Gesellschaft Deutscher Chemiker, GDCh ) is a learned society and professional association founded in 1949 to represent
96-971: The current organization was created by a merger of the German Chemical Society (DChG) and the Association of German Chemists ( Verein Deutscher Chemiker , VDCh). Honorary Members of the GDCh have included Otto Hahn , Robert B. Woodward , Jean-Marie Lehn , George Olah and other eminent scientists. Scientific publications of the society include Nachrichten aus der Chemie , Angewandte Chemie , Chemistry: A European Journal , European Journal of Inorganic Chemistry , European Journal of Organic Chemistry , ChemPhysChem , ChemSusChem , ChemBioChem , ChemMedChem , ChemCatChem , ChemistryViews , Chemie Ingenieur Technik and Chemie in unserer Zeit . In
108-461: The interests of German chemists in local, national and international contexts. GDCh "brings together people working in chemistry and the molecular sciences and supports their striving for positive, sustainable scientific advance – for the good of humankind and the environment, and a future worth living for." The earliest precursor of today's GDCh was the German Chemical Society ( Deutsche Chemische Gesellschaft zu Berlin , DChG). Adolf von Baeyer
120-688: Was involved, to reduce confusions among users, the ChemoJava project was instantiated. Christoph Steinbeck Christoph Steinbeck (born 1966 in Neuwied ) is a German chemist and has a professorship for analytical chemistry , cheminformatics and chemometrics at the Friedrich-Schiller-Universität Jena in Thuringia . Steinbeck received his PhD from the University of Bonn in 1995 for work on LUCY,
132-602: Was prominent among the German chemists who established DChG in 1867; and August Wilhelm von Hofmann was the first president. This society was modeled after the British Chemical Society , which was the precursor of the Royal Society of Chemistry . Like its British counterpart, DChG sought to foster the communication of new ideas and facts throughout Germany and across international borders. In 1946,
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#1732797313599144-402: Was the project's newsletter of which all articles are available from a public archive. Due to an unsteady rate of contributions, the newsletter was put on hold. Later, unit testing, code quality checking, and Javadoc validation was introduced. Rajarshi Guha developed a nightly build system, named Nightly, which is still operating at Uppsala University . In 2012, the project became a support of
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